3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one

C29H24Br2N4O2 — CID 71462727

IUPAC3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(Nc2ccc(Br)cc2)C(=O)N(CCCn2ccnc2)C1c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C29H24Br2N4O2/c30-22-9-7-20(8-10-22)27-25(28(36)21-5-2-1-3-6-21)26(33-24-13-11-23(31)12-14-24)29(37)35(27)17-4-16-34-18-15-32-19-34/h1-3,5-15,18-19,27,33H,4,16-17H2
InChIKeyWOBXABBIVDFJLX-UHFFFAOYSA-N
MW620.35 g/mol
LogP6.63
Rot. Bonds9

About 3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one

3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one (PubChem CID 71462727) has the molecular formula C29H24Br2N4O2 and a molecular weight of 620.35 g/mol. Its IUPAC name is 3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
PubChem CID71462727
Molecular FormulaC29H24Br2N4O2
Molecular Weight620.35 g/mol
Exact Mass618.03
IUPAC Name3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(Nc2ccc(Br)cc2)C(=O)N(CCCn2ccnc2)C1c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C29H24Br2N4O2/c30-22-9-7-20(8-10-22)27-25(28(36)21-5-2-1-3-6-21)26(33-24-13-11-23(31)12-14-24)29(37)35(27)17-4-16-34-18-15-32-19-34/h1-3,5-15,18-19,27,33H,4,16-17H2
InChIKeyWOBXABBIVDFJLX-UHFFFAOYSA-N
XLogP6.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.35
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3730553
3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 166998297
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1155695
4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 2908340
(2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one
CID 167190830
4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 3744866
(5R)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1312264
(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1050222
(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 71515312
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98165611
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6996629
(4E)-5-(4-bromophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6191402

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
The IUPAC name of 3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one (CID 71462727) is 3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one is O=C(C1=C(Nc2ccc(Br)cc2)C(=O)N(CCCn2ccnc2)C1c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
The InChIKey is WOBXABBIVDFJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Br2N4O2/c30-22-9-7-20(8-10-22)27-25(28(36)21-5-2-1-3-6-21)26(33-24-13-11-23(31)12-14-24)29(37)35(27)17-4-16-34-18-15-32-19-34/h1-3,5-15,18-19,27,33H,4,16-17H2.
What are the key properties of 3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one has a molecular weight of 620.35 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 71462727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).